Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11962
- Core Entity Id
- 16463
- Source Entity Count
- 1
- Preferred Name
- Baicalin
- Name En
- Pubchem Id
- 64982
- Smiles Canonical
- C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
- Molecular Formula
- C21H18O11
- Molecular Weight
- 446.3640
- Inchikey
- IKIIZLYTISPENI-ZFORQUDYSA-N
- Inchi
- InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
- Cas Id
- 21967-41-9
- Ob Score
- 40.1236
- Mol Logp
- 0.1422
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2990
- Polar Surface Area
- 183.2100
- Molecular Volume
- 318.3000
- Alogp
- 0.6080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baicalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Baicalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baicalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baicalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baicalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-7-chromenyl)oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
100647-26-5
Role
alias
Source
TCMBank
Preferred
No
Name
21967-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
21967-41-9
Role
alias
Source
TCMBank
Preferred
No
Name
21967-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27462-75-5
Role
alias
Source
TCMBank
Preferred
No
Name
31564-28-0
Role
alias
Source
TCMBank
Preferred
No
Name
347Q89U4M5
Role
alias
Source
HERB_v2
Preferred
No
Name
347Q89U4M5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
572667_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
7-D-Glucuronic acid-5,6-dihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-D-Glucuronic acid-5,6-dihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
7-D-Glucuronic acid-5,6-dihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS001402
Role
alias
Source
TCMBank
Preferred
No
Name
Baicalein 7-O-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Baicalein 7-O-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baicalein 7-O-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Baicalein 7-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Baicalein 7-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Baicalein 7-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baicalein-7-D-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Baicalin
Role
alias
Source
TCMBank
Preferred
No
Name
C10025
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2981
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2981
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2981
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111081
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00134418
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00134418
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-21299
Role
alias
Source
TCMBank
Preferred
No
Name
TJN-151
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
Role
alias
Source
TCMBank
Preferred
No
Name
并头黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING TOU HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Twinflower Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-7-chromenyl)oxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid100647-26-521967-41-927462-75-531564-28-0347Q89U4M55,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid572667_ALDRICH7-D-Glucuronic acid-5,6-dihydroxyflavoneAIDS001402Baicalein 7-O-glucuronideBaicalein 7-glucuronideBaicalein-7-D-glucuronideC10025CHEBI:2981LMPK12111081MFCD00134418STOCK1N-21299TJN-151beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl并头黄芩BING TOU HUANG QINTwinflower Skullcap
Cross References
Trusted external identifiers retained for this final record.
Cas
21967-41-931564-28-0
Hit
C1125
Herb
HBIN017516
Npass
NPC237435
Tcmid
2106
Tcmsp
MOL002776MOL002935
Sym Map
SMIT01290SMIT04963
Tcm Id
101581099612346123471234812349123501235112352123531235412355123561235712358123591236012361123621236312364123651481414815163881774117742177431774417745177461774717748177491775017751177521775319606196071960821725217266440
Pub Chem
64982
Tcmbank
TCMBANKIN036816TCMBANKIN054427
Etcm Ingredient
Baicalin
Itcmdb Generated
ITX-INGREDIENT-F7FC1FA20DFEITX-INGREDIENT-1DC7C632D95B
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.15563
Jx
1.58812
Jy
1.69641
Bic
0.76118
Cic
0.84436
Phi
6.00536
Sic
0.83112
Log D
-0.892
Sc 0
32
Sc 1
35
Sc 2
52
Alog P
0.608
Chi 0
23.154
Chi 1
15.1844
Chi 2
14.375
In Ch I
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Mol Wt
446.364
Pmi X
395.222
Cas Id
21967-41-9
Energy
47.48
Sc 3 C
14
Sc 3 P
72
Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Zagreb
174
37 Flag
37
Chi 3 C
2.61181
Chi 3 P
12.6978
Chi V 0
16.1527
Chi V 1
9.36053
Chi V 2
7.13892
C Count
21
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.03472
Mol Log P
0.1422000000000002
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.427
Chi 3 Ch
0
Dipole X
-2.82075
Dipole Y
-2.5544
Dipole Z
-1.66009
Iac Mean
1.53683
In Ch Ikey
IKIIZLYTISPENI-ZFORQUDYSA-N
Is Chiral
0
Ob Score
40.12360996
Suppress
1
Tcm Name
并头黄芩
Chi V 3 C
0.92783
Chi V 3 P
5.046
Es Sum D O
23.781
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
5
Hbd Count
5
Iac Total
76.8417
Jurs Rasa
0.46007
Jurs Rncg
0.09691
Jurs Rncs
3.92502
Jurs Rpcg
0.15404
Jurs Rpcs
1.41378
Jurs Rpsa
0.53992
Jurs Sasa
616.311
Jurs Tasa
283.552
Jurs Tpsa
332.759
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
118.035
Shadow Xz
54.4369
Shadow Yz
36.9579
Shadow Nu
4.01458
Tcm Name2
BING TOU HUANG QIN
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄连/structure/baicalin.mol2
Reference
2, 4, 5, 6, 658, 660, 4076, 4415, 4416, 5369, 5388, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
4.15179
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
59.546
Es Sum Ss O
15.977
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.3574
Kappa 2 Am
8.59544
Kappa 3 Am
4.03447
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.635
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.248
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.139
Es Sum Dss C
-2.11
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.658
Jurs Dpsa 3
134.912
Jurs Fnsa 1
0.77231
Jurs Fnsa 2
-3.087
Jurs Fnsa 3
-0.19279
Jurs Fpsa 1
0.22768
Jurs Fpsa 2
0.42936
Jurs Fpsa 3
0.02611
Jurs Pnsa 1
475.984
Jurs Pnsa 2
-1902.55
Jurs Pnsa 3
-118.816
Jurs Ppsa 1
140.327
Jurs Ppsa 3
16.096
Jurs Wnsa 1
293.354
Jurs Wnsa 2
-1172.56
Jurs Wnsa 3
-73.2274
Jurs Wpsa 1
86.4849
Jurs Wpsa 3
9.92016
Num Pi Bonds
0
Tcm Name En
Twinflower Skullcap
Admet Psa 2 D
186.284
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.556
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.608
Admet Ext Ppb
-2.13789
Drug Likeness
0.299
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.0207
Shadow Xyfrac
0.58882
Shadow Xzfrac
0.75935
Shadow Yzfrac
0.74015
Strain Energy
39.48
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
446.085
Molecular Sasa
598.254
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9646
Shadow Ylength
11.8164
Shadow Zlength
4.22574
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Molecular Savol
533.256
Molecule Weight
446.35|446.39
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.19597
Admet Solubility
-3.506
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Herb Alias Names
21967-41-9Baicalein 7-O-glucuronide7-D-Glucuronic acid-5,6-dihydroxyflavoneBaicalein 7-glucuronideCHEBI:2981MFCD00134418347Q89U4M55,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid7-D-glucuronic acid-5,6-dihydroxy-flavone
Minimized Energy
8
Molecular Weight
460.100
Molecular Volume
318.3
Molecular Weight
446.36
Molecule Formula
C21H18O11|C21H19O+11
Num Macro Chains
0
Molecular Formula
C22H20O11
Molecular Formula
C21H18O11
Molecular Formula
C21H18O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1290.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
301.431
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.903
Admet Ext Hepatotoxic
-1.51864
Admet Unknown Alog P98
0
Molecular Surface Area
395.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
183.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.503
Admet Ext Ppb Applicability#Md
22.435
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.2536
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
13.8437
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.298